GENERAL INFO

Title: amisulbrom_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424470
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13BrFN5O4S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 3.8175 -2.6825 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0776 -177.3484 -189.3096 -4.4059 -4.1735 4.1061

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh
Zero-point correction 0.271223 Eh
Thermal correction to Energy 0.295815 Eh
Thermal correction to Enthalpy 0.296759 Eh
Thermal correction to Gibbs Free Energy 0.215681 Eh
Sum of electronic and zero-point Energies -4548.205324 Eh
Sum of electronic and thermal Energies -4548.180732 Eh
Sum of electronic and thermal Enthalpies -4548.179788 Eh
Sum of electronic and thermal Free Energies -4548.260866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 3.8175 -2.6825 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0776 -177.3484 -189.3096 -4.4059 -4.1735 4.1061

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh

Energy Value Units
HF -4548.476547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 3.8175 -2.6825 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0776 -177.3484 -189.3096 -4.4059 -4.1735 4.1061

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh

Energy Value Units
HF -4548.476547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1345 3.8175 -2.6825 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0776 -177.3484 -189.3096 -4.4059 -4.1735 4.1061

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -4548.67236352 Eh

Energy Value Units
HF -4548.6723635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0223 3.7480 -2.4968 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2930 -176.0247 -187.2840 -4.5940 -3.7346 4.0979

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